{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/ncc" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0.375027 0.624973 0.25 ] [ 0.875027 0.875027 0.25 ] [ 0.124973 0.124973 0.25 ] [ 0.624973 0.375027 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.875027 0.124973 0.75 ] [ 0.375027 0.375027 0.75 ] [ 0.624973 0.624973 0.75 ] [ 0.124973 0.875027 0.75 ] [ 0.5 0 0.640796 ] [ 0 0.5 0.859204 ] [ 0 0.5 0.359204 ] [ 0.5 0 0.140796 ] [ 0.84003 0.15997 0.25 ] [ 0.15997 0.84003 0.25 ] [ 0.65997 0.65997 0.25 ] [ 0.34003 0.34003 0.25 ] [ 0.5 0 0.315703 ] [ 0 0.5 0.184297 ] [ 0 0.5 0.684297 ] [ 0.5 0 0.815703 ] [ 0.407488 0.704924 0.087027 ] [ 0.795076 0.907488 0.087027 ] [ 0.204924 0.092512 0.087027 ] [ 0.907488 0.795076 0.412973 ] [ 0.092512 0.204924 0.412973 ] [ 0.592512 0.295076 0.087027 ] [ 0.704924 0.407488 0.412973 ] [ 0.295076 0.592512 0.412973 ] [ 0.092512 0.795076 0.912973 ] [ 0.704924 0.592512 0.912973 ] [ 0.295076 0.407488 0.912973 ] [ 0.592512 0.704924 0.587027 ] [ 0.407488 0.295076 0.587027 ] [ 0.907488 0.204924 0.912973 ] [ 0.795076 0.092512 0.587027 ] [ 0.204924 0.907488 0.587027 ] [ 0.34003 0.65997 0.75 ] [ 0.84003 0.84003 0.75 ] [ 0.15997 0.15997 0.75 ] [ 0.65997 0.34003 0.75 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Th" "Th" "Th" "Th" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.94621466 "source-unit" "angstrom" } "c" { "source-value" 12.26452355 "source-unit" "angstrom" } }